5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile

C47H31N5 — CID 126735104

IUPAC5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C47H31N5/c48-32-36-29-35(43-31-42(33-15-5-1-6-16-33)49-47(50-43)34-17-7-2-8-18-34)25-27-44(36)52-45-24-14-13-23-40(45)41-30-39(26-28-46(41)52)51(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H
InChIKeySNBQIWXTXLBQKN-UHFFFAOYSA-N
MW665.80 g/mol
LogP11.92
Rot. Bonds7

About 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile

5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile (PubChem CID 126735104) has the molecular formula C47H31N5 and a molecular weight of 665.80 g/mol. Its IUPAC name is 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile.

Molecular Properties

Compound Name5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
PubChem CID126735104
Molecular FormulaC47H31N5
Molecular Weight665.80 g/mol
Exact Mass665.26
IUPAC Name5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
SMILESN#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(N(c3ccccc3)c3ccccc3)ccc21
InChIInChI=1S/C47H31N5/c48-32-36-29-35(43-31-42(33-15-5-1-6-16-33)49-47(50-43)34-17-7-2-8-18-34)25-27-44(36)52-45-24-14-13-23-40(45)41-30-39(26-28-46(41)52)51(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H
InChIKeySNBQIWXTXLBQKN-UHFFFAOYSA-N
XLogP11.92
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.80
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,6-bis(N-(4-cyanophenyl)anilino)carbazol-9-yl]-5-(2,6-diphenylpyrimidin-4-yl)benzonitrile
CID 126734678
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
2-[3,6-bis(N-phenylanilino)carbazol-9-yl]-5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzene-1,4-dicarbonitrile
CID 126734425
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-methylphenyl]-N,N-bis(4-methylphenyl)carbazol-3-amine
CID 126730691
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzene-1,3-dicarbonitrile
CID 126730724
2-(2,6-diphenylpyrimidin-4-yl)-5-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]benzene-1,3-dicarbonitrile
CID 126730712
4-[4-phenyl-6-[4-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]pyrimidin-2-yl]benzonitrile
CID 126730725
4-(4-cyano-N-[9-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]carbazol-3-yl]anilino)benzonitrile
CID 126734391
2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]benzonitrile
CID 126734578
5-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]-2-[4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]benzonitrile
CID 126734829
4-[2-(4-cyanophenyl)-6-[4-[4-[3-isocyano-4-[3-(N-phenylanilino)carbazol-9-yl]phenyl]phenyl]phenyl]pyrimidin-4-yl]benzonitrile
CID 140779783
5-[3,6-bis(N-phenylanilino)carbazol-9-yl]-2-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 126730302

Frequently Asked Questions

What is the IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The IUPAC name of 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile (CID 126735104) is 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile.
What is the SMILES notation for 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The canonical SMILES for 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile is N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1-n1c2ccccc2c2cc(N(c3ccccc3)c3ccccc3)ccc21.
What is the InChIKey of 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile?
The InChIKey is SNBQIWXTXLBQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N5/c48-32-36-29-35(43-31-42(33-15-5-1-6-16-33)49-47(50-43)34-17-7-2-8-18-34)25-27-44(36)52-45-24-14-13-23-40(45)41-30-39(26-28-46(41)52)51(37-19-9-3-10-20-37)38-21-11-4-12-22-38/h1-31H.
What are the key properties of 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile?
5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile has a molecular weight of 665.80 g/mol, XLogP of 11.92, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile is sourced from PubChem (CID 126735104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).